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ENAMINE-ZINC03437895

 MMsINC code: MMs01441988
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(C(=O)Nc2cc(NC(=O)C)ccc2)c(cc1
)C
InChI:   InChI=1/C26H29N3O4S/c1-4-5-7-20-11-13-21(14-12-20)29-34(32,33)24-15-10-18(2)25(17-24)26(31)28-23-9-6-8-22(16-23)27-19(3)30/h6,8-17,29H,4-5,7H2,1-3H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -7.71966  SlogP: 5.34909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764547  Sterimol/B1: 3.19666  Sterimol/B2: 3.63715  Sterimol/B3: 6.38829
  Sterimol/B4: 8.42432  Sterimol/L: 22.9085 
 
 Surface and Volume Properties
  Accessible surface: 808.594  Positive charged surface: 489.512  Negative charged surface: 319.081  Volume: 454.625
  Hydrophobic surface: 625.359  Hydrophilic surface: 183.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.